NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundMacranthoside B
NPACT-IdNPACT00737
IUPAC-
Synonyms-
PubChem Id-
ClassSaponin
In-vitro anticancer activtiy 8 cancer cell lines
In-Vivo anticancer activtiy Yes
TargetsBAX | BCL2 | CASP3 | CASP9 | PARP1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyAUUOXYQFRMJDLL-ILJFAAIZSA-N
InChi1S/C52H84O22/c1-47(2)13-15-52(46(65)66)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(57)49(4,29(48)9-12-51(30,50)6)22-69-43-37(63)35(61)39(28(19-54)71-43)72-44-38(64)40(34(60)27(18-53)70-44)73-45-41(33(59)26(56)21-68-45)74-42-36(62)32(58)25(55)20-67-42/h
SMILES[C@H]1([C@H]([C@H]([C@@H](O[C@@H]1OC[C@@]1([C@H]2[C@](CC[C@@H]1O)([C@@H]1[C@@](CC2)([C@@]2(C(=CC1)[C@H]1[C@](CC2)(CCC(C1)(C)C)C(=O)O)C)C)C)C)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
SMART[#6][C@@]1([#6])CC[C@]2(CC[C@@]3([#6])C(=CC[C@@H]4[C@@]5([#6])CC[C@H](O)[C@]([#6])(CO[C@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H](O[C@H]8OC[C@@H](O)[C@H](O)[C@H]8O[C@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H]5CC[C@@]34[#6])[C@@H]2C1)C(O)=O
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C543144
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.